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Abstract

The interactions between substitutional carbon atoms and S3 {111}, S9 {221}, and S27 {552} twin boundaries (TB) in silicon were investigated by first-principles calculations. The preferential segregation sites and segregation energy for carbon at different TBs were determined. It shows that segregation of carbon atoms at S3 {111} TB is energetically unfavorable while S9 {221} and S27 {552} TBs are efficient gettering centers for carbon. A linear relationship between the atomic-site specific segregation energy for carbon at TBs and the average bond length (ABL) of the atomic site is deduced.

Publisher

Elsevier

Journal

Journal of Alloys and Compounds

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